Compound Detail
CHEMBL4107982
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Basic Information
| ChEMBL ID | CHEMBL4107982 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDYWCKXGGCVENO-MRXNPFEDSA-N |
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
280.3
MW (Da)
1.94
ALogP
3
HBA
2
HBD
60.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 9.4
EC50 1 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | EC50 | 9.22 | 9.22 | 0.6 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.96 | 8.525 | 1.1 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Poly [ADP-ribose] polymerase tankyrase-2 CHEMBL6154 | IC50 | 5.91 | 5.91 | 1220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 0.4 | nM | 9.4 | PARP-2 and PARP-3 Enzymatic Assay: PARP-2 and PARP-3 enzymatic assays were condu... | - |
| Poly [ADP-ribose] polymerase 1 | EC50 | = | 0.6 | nM | 9.22 | Inhibition of PARP-1 in human HeLa cells incubated for 18 hrs in presence of H2O... | 33264017 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 1.1 | nM | 8.96 | PARP-1 Enzymatic Assay: PARP-1 enzymatic assay was conducted using a method modi... | - |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 8.2 | nM | 8.09 | Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in ... | 33264017 |
| Unchecked | IC50 | = | 400.0 | nM | 6.4 | Enzymatic Assay: PARP-2 and PARP-3 enzymatic assays were conducted using commerc... | - |
| Poly [ADP-ribose] polymerase tankyrase-2 | IC50 | = | 1220.0 | nM | 5.91 | Tankyrase-2 Enzymatic Assay: Tankyrase-2 enzymatic assay was conducted using com... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33264017 | 10.1021/acs.jmedchem.0c01346 | Poly [ADP-ribose] polymerase 1 | 2 |
Data from ChEMBL 36 via Core Engine